5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide

C27H29N3O5S — CID 2231075

IUPAC5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2C)cc1
InChIInChI=1S/C27H29N3O5S/c1-19-3-8-23(9-4-19)28-36(32,33)26-16-22(7-5-20(26)2)27(31)30-13-11-29(12-14-30)17-21-6-10-24-25(15-21)35-18-34-24/h3-10,15-16,28H,11-14,17-18H2,1-2H3
InChIKeySVDROTLGFZLTFC-UHFFFAOYSA-N
MW507.61 g/mol
LogP3.79
Rot. Bonds6

About 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide

5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 2231075) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide
PubChem CID2231075
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC Name5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2C)cc1
InChIInChI=1S/C27H29N3O5S/c1-19-3-8-23(9-4-19)28-36(32,33)26-16-22(7-5-20(26)2)27(31)30-13-11-29(12-14-30)17-21-6-10-24-25(15-21)35-18-34-24/h3-10,15-16,28H,11-14,17-18H2,1-2H3
InChIKeySVDROTLGFZLTFC-UHFFFAOYSA-N
XLogP3.79
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chlorophenyl]-4-methylbenzenesulfonamide
CID 43915886
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chloro-N-(2,3-dimethylphenyl)benzenesulfonamide
CID 126415647
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 31361933
3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylbenzoic acid
CID 8822258
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(3,4-dimethylphenyl)sulfonyl-3-pyridinyl]methanone
CID 27372650
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-methylphenoxy)phenyl]methanone
CID 58990175
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 1085603
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
5-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 25390926
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2333431
N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 42696619
1,3-benzodioxol-5-yl-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23762555

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide (CID 2231075) is 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2C)cc1.
What is the InChIKey of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is SVDROTLGFZLTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-19-3-8-23(9-4-19)28-36(32,33)26-16-22(7-5-20(26)2)27(31)30-13-11-29(12-14-30)17-21-6-10-24-25(15-21)35-18-34-24/h3-10,15-16,28H,11-14,17-18H2,1-2H3.
What are the key properties of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide?
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 507.61 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 2231075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).